input word = C00002907

Metabolite InformationStructural formula
Name Agrimoniin
Formula C82H54O52
Mw 1870.15811208
CAS RN 82203-01-8
C_ID C00002907 ,
InChIKey BZAFROBDXRJYTQ-XOVMCUSXNA-N
InChICode InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66+,67+,68+,69-,70-,81-,82+/m1/s1
SMILES O=C(O[C@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]21)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC34)cc(O)c(O)c2O)c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRosaceaeAgrimonia japonica Ref.
PlantaeRosaceaeAgrimonia pilosa Ref.
PlantaeRosaceaePotentilla kleiniana Ref.
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